1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol

C15H14BrNO3 — CID 107983827

IUPAC1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
SMILESCc1cccc(C(O)Cc2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C15H14BrNO3/c1-10-5-4-7-12(15(10)16)14(18)9-11-6-2-3-8-13(11)17(19)20/h2-8,14,18H,9H2,1H3
InChIKeyDGCIVHDWBZPYLR-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.94
Rot. Bonds4

About 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol

1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol (PubChem CID 107983827) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
PubChem CID107983827
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
SMILESCc1cccc(C(O)Cc2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C15H14BrNO3/c1-10-5-4-7-12(15(10)16)14(18)9-11-6-2-3-8-13(11)17(19)20/h2-8,14,18H,9H2,1H3
InChIKeyDGCIVHDWBZPYLR-UHFFFAOYSA-N
XLogP3.94
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromofuran-3-yl)-2-(2-nitrophenyl)ethanol
CID 106855965
1-(5-fluoro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 63049499
1-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 82890343
1-(2-fluoro-3-methylphenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 81481100
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
1-(4-chloro-2-methoxyphenyl)-2-(2-nitrophenyl)ethanol
CID 63017859
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
CID 79807630
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
CID 81488609

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol (CID 107983827) is 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol is Cc1cccc(C(O)Cc2ccccc2[N+](=O)[O-])c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol?
The InChIKey is DGCIVHDWBZPYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-10-5-4-7-12(15(10)16)14(18)9-11-6-2-3-8-13(11)17(19)20/h2-8,14,18H,9H2,1H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol?
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol has a molecular weight of 336.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol is sourced from PubChem (CID 107983827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).